2-chloro-N-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]acetamide

• ChemBase ID: 269270
• Molecular Formular: C8H12ClN3O2
• Molecular Mass: 217.65278
• Monoisotopic Mass: 217.06180432
• SMILES: c1(oc(nn1)CC(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(o1)CC(C)C
• InChI: InChI=1S/C8H12ClN3O2/c1-5(2)3-7-11-12-8(14-7)10-6(13)4-9/h5H,3-4H2,1-2H3,(H,10,12,13)
• InChIKey: AVEOYIGQYANNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]acetamide
• Synonyms: 2-chloro-N-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD16817540
• PubChem SID: 164325180
• PubChem CID: 50986559

CALCULATED PROPERTIES

• Acid pKa: 9.638451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96914804
• LogD (pH = 7.4): 0.9668022
• Log P: 0.9691781
• Molar Refractivity: 54.2903 cm^3
• Polarizability: 19.60675 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%